2-(1H-pyrazol-3-yl)piperazine

• ChemBase ID: 51291
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: c1(n[nH]cc1)C1NCCNC1
• Canonical SMILES: C1NCCNC1c1cc[nH]n1
• InChI: InChI=1S/C7H12N4/c1-2-10-11-6(1)7-5-8-3-4-9-7/h1-2,7-9H,3-5H2,(H,10,11)
• InChIKey: SANLPMMCLNQJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)piperazine
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)piperazine
• Synonyms: 2-(1H-Pyrazol-3-yl)piperazine; 3-(Piperazin-2-yl)-1H-pyrazole; 2-(1H-Pyrazol-3-yl)piperazine 95+%

Database IDs

• CAS Number: 111781-55-6
• MDL Number: MFCD16140317
• PubChem SID: 162056054
• PubChem CID: 19763614

CALCULATED PROPERTIES

• Acid pKa: 14.371943
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.22501
• LogD (pH = 7.4): -1.5519578
• Log P: -0.40672153
• Molar Refractivity: 42.9719 cm^3
• Polarizability: 16.821678 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125 °C; 124-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%